ID: ALA517672

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C

Standard InChI:  InChI=1S/C20H28O3/c1-12(2)17-13-6-9-16-19(3,14(13)7-8-15(17)21)10-5-11-20(16,4)18(22)23/h7-8,12,16,21H,5-6,9-11H2,1-4H3,(H,22,23)/t16-,19-,20+/m1/s1

Standard InChI Key:  ODFSGGBGOKCJFA-AHRSYUTCSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 316.44

Molecular Weight (Monoisotopic): 316.2038

AlogP: 4.61

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.60

CX Basic pKa:

CX LogP: 5.45

CX LogD: 2.72

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: 2.34

References

1. Kubo I, Muroi H, Himejima M..  (1992)  Antibacterial activity of totarol and its potentiation.,  55  (10): [PMID:1453180] [10.1021/np50088a008]

Source

Source(1):

• Scientific Literature